scholarly journals The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in H3C–CH2X (X=H, F, Cl, Br, I)

2000 ◽  
Vol 112 (14) ◽  
pp. 6201-6208 ◽  
Author(s):  
Patricio F. Provasi ◽  
Gustavo A. Aucar ◽  
Stephan P. A. Sauer
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Sets ◽  
Vicinal Coupling Constants ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Dense Basis

An efficient method for generating property-energy consistent basis sets. New pecJ-n (n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin-spin coupling constants involving 1H, 13C, 15N, and 19F nuclei

2021 ◽  
Author(s):  
Yuriy Yu. Rusakov ◽  
Irina L Rusakova
Keyword(s):  
Efficient Method ◽  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
Basis Sets ◽  
High Quality ◽  
Spin Coupling Constants ◽  
Consistent Basis ◽  
Spin Spin Coupling

This paper presents a new method of generating property-energy consistent (PEC) basis sets that can be applied to any arbitrary molecular property. The PEC method generates a basis set that...

Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling
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